CID 3000403

1-etome-6diclphs-5et2thio u

Structural Information

Molecular Formula
C15H16Cl2N2O2S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCC)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C15H16Cl2N2O2S2/c1-3-12-13(20)18-15(22)19(8-21-4-2)14(12)23-11-6-9(16)5-10(17)7-11/h5-7H,3-4,8H2,1-2H3,(H,18,20,22)
InChIKey
ADCROGVPITZTOS-UHFFFAOYSA-N
Compound name
6-(3,5-dichlorophenyl)sulfanyl-1-(ethoxymethyl)-5-ethyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

390.00302 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.01030 176.8
[M+Na]+ 412.99224 188.4
[M-H]- 388.99574 179.9
[M+NH4]+ 408.03684 188.2
[M+K]+ 428.96618 178.7
[M+H-H2O]+ 373.00028 171.1
[M+HCOO]- 435.00122 177.3
[M+CH3COO]- 449.01687 213.2
[M+Na-2H]- 410.97769 174.2
[M]+ 390.00247 184.4
[M]- 390.00357 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.